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	hartrees
Energy at 0K	-616.488614
Energy at 298.15K	-616.495763
Nuclear repulsion energy	211.845443

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3162	1.71
2	A'	3094	3073	0.43
3	A'	3048	3027	19.65
4	A'	2975	2954	20.11
5	A'	2957	2936	11.19
6	A'	1651	1639	50.76
7	A'	1458	1448	4.60
8	A'	1418	1408	11.17
9	A'	1374	1364	4.05
10	A'	1353	1344	3.74
11	A'	1320	1311	5.32
12	A'	1110	1103	54.96
13	A'	1042	1035	3.80
14	A'	996	989	3.13
15	A'	845	839	11.48
16	A'	660	656	30.56
17	A'	414	411	1.77
18	A'	348	346	2.87
19	A'	243	242	0.27
20	A"	3043	3022	22.65
21	A"	2980	2959	4.40
22	A"	1446	1436	8.56
23	A"	1245	1236	0.60
24	A"	1071	1064	1.00
25	A"	858	852	42.78
26	A"	777	772	1.10
27	A"	681	676	0.02
28	A"	435	432	6.55
29	A"	247	246	0.01
30	A"	103	102	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	2.131	-1.094	0.000
H2	2.486	-2.133	0.000
H3	2.545	-0.598	0.889
H4	2.545	-0.598	-0.889
C5	0.604	-1.063	0.000
H6	0.211	-1.607	-0.875
H7	0.211	-1.607	0.875
C8	0.632	1.484	0.000
H9	1.720	1.516	0.000
C10	0.000	0.310	0.000
Cl11	-1.765	0.281	0.000
H12	0.091	2.428	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	C10	Cl11	H12
C1		1.0979	1.0987	1.0987	1.5276	2.1715	2.1715	2.9829	2.6425	2.5524	4.1322	4.0705
H2	1.0979		1.7746	1.7746	2.1654	2.4940	2.4940	4.0652	3.7288	3.4860	4.8892	5.1519
H3	1.0987	1.7746		1.7785	2.1845	3.0943	2.5419	2.9645	2.4375	2.8445	4.4877	3.9964
H4	1.0987	1.7746	1.7785		2.1845	2.5419	3.0943	2.9645	2.4375	2.8445	4.4877	3.9964
C5	1.5276	2.1654	2.1845	2.1845		1.1027	1.1027	2.5474	2.8104	1.5001	2.7239	3.5284
H6	2.1715	2.4940	3.0943	2.5419	1.1027		1.7505	3.2399	3.5772	2.1178	2.8697	4.1302
H7	2.1715	2.4940	2.5419	3.0943	1.1027	1.7505		3.2399	3.5772	2.1178	2.8697	4.1302
C8	2.9829	4.0652	2.9645	2.9645	2.5474	3.2399	3.2399		1.0894	1.3332	2.6822	1.0877
H9	2.6425	3.7288	2.4375	2.4375	2.8104	3.5772	3.5772	1.0894		2.1011	3.6983	1.8674
C10	2.5524	3.4860	2.8445	2.8445	1.5001	2.1178	2.1178	1.3332	2.1011		1.7656	2.1197
Cl11	4.1322	4.8892	4.4877	4.4877	2.7239	2.8697	2.8697	2.6822	3.6983	1.7656		2.8383
H12	4.0705	5.1519	3.9964	3.9964	3.5284	4.1302	4.1302	1.0877	1.8674	2.1197	2.8383

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.246	C1	C5	H7	110.246
C1	C5	C10	114.915	H2	C1	H3	107.773
H2	C1	H4	107.773	H2	C1	C5	110.043
H3	C1	H4	108.060	H3	C1	C5	111.519
H4	C1	C5	111.519	C5	C10	C8	127.977
C5	C10	Cl11	112.788	H6	C5	H7	105.068
H6	C5	C10	107.934	H7	C5	C10	107.934
C8	C10	Cl11	119.234	H9	C8	C10	119.956
H9	C8	H12	118.140	C10	C8	H12	121.903

All results from a given calculation for CH₂CClCH₂CH₃ (1-Butene, 2-chloro-)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.298
2	H	0.100
3	H	0.100
4	H	0.100
5	C	-0.128
6	H	0.106
7	H	0.106
8	C	-0.269
9	H	0.112
10	C	0.080
11	Cl	-0.128
12	H	0.120

	x	y	z	Total
	1.684	-0.538	0.000	1.768
CHELPG
AIM
ESP

	x	y	z
x	11.215	0.170	0.000
y	0.170	9.984	0.000
z	0.000	0.000	6.365

<r²>	181.802
(<r²>)^1/2	13.483

All results from a given calculation for CH2CClCH2CH3 (1-Butene, 2-chloro-)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for CH₂CClCH₂CH₃ (1-Butene, 2-chloro-)